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#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/16/7061601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061601
loop_
_publ_author_name
'Mikhailov, Artem A.'
'Kostin, Gennadiy A.'
'Schaniel, Dominik'
_publ_section_title
;
 The influence of the trans-ligand to NO on the thermal stability of the
 photoinduced side-bond coordinated linkage isomer
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12641
_journal_page_last               12650
_journal_paper_doi               10.1039/D2NJ01388F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C20 H20 F N5 O Ru, 2(F6 P), 1.5(C2 H3 N)'
_chemical_formula_sum            'C23 H24.5 F13 N6.5 O P2 Ru'
_chemical_formula_weight         818.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-18 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0464(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7752(13)
_cell_length_b                   15.3676(9)
_cell_length_c                   19.9513(9)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      2.39
_cell_volume                     6290.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61086
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.427
_diffrn_reflns_theta_max         24.427
_diffrn_reflns_theta_min         1.681
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.8650.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       needle
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         10293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0648P)²+23.7572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7126
_reflns_number_total             10293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01388f2.cif
_cod_data_source_block           art_m_p4_f_pf6_ch3cn
_cod_depositor_comments
;
Adding full bibliography for 7061601--7061602.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C46 H49 F26 N13 O2 P4 Ru2'
_cod_original_formula_weight         1636.00
_cod_original_formula_moiety         '2(C20 H20 F N5 O Ru), 4(F6 P), 3(C2 H3 N)'
_cod_original_formula_units_Z            4
_cod_database_code               7061601
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C21(H21), C31(H31), C41(H41), C51(H51), C161(H161), C171(H171),
 C181(H181), C191(H191), C201(H201), C111(H111), C121(H121), C131(H131),
 C141(H141), C151(H151), C61(H61), C71(H71), C81(H81), C91(H91), C101(H101),
 C162(H162), C172(H172), C182(H182), C192(H192), C202(H202), C112(H112),
 C122(H122), C132(H132), C142(H142), C152(H152), C62(H62), C72(H72), C82(H82),
 C92(H92), C102(H102), C12(H12), C22(H22), C32(H32), C42(H42), C52(H52)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.12769(2) 0.54648(3) 0.19318(2) 0.02379(15) Uani 1 1 d . . . . .
F11 F 0.19294(17) 0.6207(2) 0.24169(18) 0.0305(9) Uani 1 1 d . . . . .
O11 O 0.0212(2) 0.4516(4) 0.1174(3) 0.0476(14) Uani 1 1 d . . . . .
N11 N 0.0647(3) 0.4848(4) 0.1478(3) 0.0284(12) Uani 1 1 d . . . . .
N21 N 0.1438(2) 0.4647(3) 0.2771(2) 0.0262(12) Uani 1 1 d . . . . .
N51 N 0.2034(2) 0.4817(4) 0.1559(3) 0.0273(12) Uani 1 1 d . . . . .
N41 N 0.1239(2) 0.6367(4) 0.1147(3) 0.0285(12) Uani 1 1 d . . . . .
N31 N 0.0598(2) 0.6165(3) 0.2386(3) 0.0256(12) Uani 1 1 d . . . . .
C11 C 0.0957(4) 0.4196(5) 0.2996(3) 0.0363(17) Uani 1 1 d . . . . .
H11 H 0.052564 0.423222 0.275447 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1079(4) 0.3685(5) 0.3566(4) 0.0437(19) Uani 1 1 d . . . . .
H21 H 0.073441 0.337048 0.371443 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1696(5) 0.3629(5) 0.3919(4) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.178413 0.327824 0.431474 0.060 Uiso 1 1 calc R U . . .
C41 C 0.2186(4) 0.4087(5) 0.3693(3) 0.0408(18) Uani 1 1 d . . . . .
H41 H 0.261831 0.405913 0.393405 0.049 Uiso 1 1 calc R U . . .
C51 C 0.2050(3) 0.4587(5) 0.3115(3) 0.0345(16) Uani 1 1 d . . . . .
H51 H 0.239303 0.489516 0.295621 0.041 Uiso 1 1 calc R U . . .
C161 C 0.2040(3) 0.3940(4) 0.1502(3) 0.0301(15) Uani 1 1 d . . . . .
H161 H 0.169678 0.361300 0.164149 0.036 Uiso 1 1 calc R U . . .
C171 C 0.2527(3) 0.3511(5) 0.1249(3) 0.0330(16) Uani 1 1 d . . . . .
H171 H 0.252091 0.289397 0.121438 0.040 Uiso 1 1 calc R U . . .
C181 C 0.3030(3) 0.3984(5) 0.1043(3) 0.0362(17) Uani 1 1 d . . . . .
H181 H 0.336262 0.370092 0.084864 0.043 Uiso 1 1 calc R U . . .
C191 C 0.3038(3) 0.4880(5) 0.1128(4) 0.0410(18) Uani 1 1 d . . . . .
H191 H 0.338569 0.521799 0.100853 0.049 Uiso 1 1 calc R U . . .
C201 C 0.2539(3) 0.5269(5) 0.1384(4) 0.0369(17) Uani 1 1 d . . . . .
H201 H 0.254800 0.588307 0.144249 0.044 Uiso 1 1 calc R U . . .
C111 C 0.1211(3) 0.6111(5) 0.0490(3) 0.0342(16) Uani 1 1 d . . . . .
H111 H 0.116709 0.551006 0.038246 0.041 Uiso 1 1 calc R U . . .
C121 C 0.1245(4) 0.6694(6) -0.0017(4) 0.0441(19) Uani 1 1 d . . . . .
H121 H 0.122616 0.650070 -0.047232 0.053 Uiso 1 1 calc R U . . .
C131 C 0.1308(4) 0.7566(5) 0.0137(4) 0.046(2) Uani 1 1 d . . . . .
H131 H 0.133366 0.798054 -0.021071 0.056 Uiso 1 1 calc R U . . .
C141 C 0.1332(4) 0.7834(5) 0.0800(4) 0.0408(18) Uani 1 1 d . . . . .
H141 H 0.136817 0.843256 0.091739 0.049 Uiso 1 1 calc R U . . .
C151 C 0.1302(3) 0.7208(4) 0.1284(4) 0.0322(16) Uani 1 1 d . . . . .
H151 H 0.132779 0.738816 0.174294 0.039 Uiso 1 1 calc R U . . .
C61 C 0.0022(3) 0.6426(4) 0.2032(3) 0.0293(15) Uani 1 1 d . . . . .
H61 H -0.006353 0.632246 0.155699 0.035 Uiso 1 1 calc R U . . .
C71 C -0.0445(3) 0.6836(4) 0.2337(3) 0.0323(16) Uani 1 1 d . . . . .
H71 H -0.084869 0.700438 0.207699 0.039 Uiso 1 1 calc R U . . .
C81 C -0.0319(3) 0.7000(5) 0.3023(4) 0.0370(17) Uani 1 1 d . . . . .
H81 H -0.063537 0.727722 0.324555 0.044 Uiso 1 1 calc R U . . .
C91 C 0.0272(3) 0.6755(5) 0.3381(3) 0.0358(17) Uani 1 1 d . . . . .
H91 H 0.037335 0.687431 0.385261 0.043 Uiso 1 1 calc R U . . .
C101 C 0.0713(3) 0.6341(4) 0.3053(3) 0.0318(16) Uani 1 1 d . . . . .
H101 H 0.111855 0.616875 0.330844 0.038 Uiso 1 1 calc R U . . .
Ru2 Ru 0.56359(2) 0.25917(3) 0.44237(3) 0.02472(15) Uani 1 1 d . . . . .
F12 F 0.58964(16) 0.1446(2) 0.42001(17) 0.0281(8) Uani 1 1 d . . . . .
O12 O 0.5292(3) 0.4300(4) 0.4830(3) 0.0506(14) Uani 1 1 d . . . . .
N12 N 0.5413(3) 0.3621(4) 0.4654(3) 0.0313(13) Uani 1 1 d . . . . .
N52 N 0.6104(3) 0.3061(3) 0.3637(3) 0.0286(12) Uani 1 1 d . . . . .
N42 N 0.6519(3) 0.2658(4) 0.5099(3) 0.0300(13) Uani 1 1 d . . . . .
N32 N 0.5210(3) 0.1990(4) 0.5179(3) 0.0283(12) Uani 1 1 d . . . . .
N22 N 0.4795(3) 0.2399(4) 0.3710(3) 0.0286(12) Uani 1 1 d . . . . .
C162 C 0.5882(4) 0.3777(5) 0.3278(3) 0.0382(17) Uani 1 1 d . . . . .
H162 H 0.552164 0.408710 0.339775 0.046 Uiso 1 1 calc R U . . .
C172 C 0.6169(4) 0.4063(5) 0.2744(4) 0.0455(19) Uani 1 1 d . . . . .
H172 H 0.600876 0.456573 0.249600 0.055 Uiso 1 1 calc R U . . .
C182 C 0.6697(4) 0.3609(6) 0.2571(4) 0.051(2) Uani 1 1 d . . . . .
H182 H 0.690205 0.380176 0.220420 0.061 Uiso 1 1 calc R U . . .
C192 C 0.6919(4) 0.2881(6) 0.2932(4) 0.049(2) Uani 1 1 d . . . . .
H192 H 0.728071 0.256258 0.282255 0.059 Uiso 1 1 calc R U . . .
C202 C 0.6603(3) 0.2623(5) 0.3460(4) 0.0386(17) Uani 1 1 d . . . . .
H202 H 0.674878 0.211153 0.370633 0.046 Uiso 1 1 calc R U . . .
C112 C 0.6836(3) 0.3415(5) 0.5240(4) 0.0378(17) Uani 1 1 d . . . . .
H112 H 0.667872 0.392487 0.499858 0.045 Uiso 1 1 calc R U . . .
C122 C 0.7387(4) 0.3466(6) 0.5730(4) 0.051(2) Uani 1 1 d . . . . .
H122 H 0.760717 0.400509 0.582216 0.061 Uiso 1 1 calc R U . . .
C132 C 0.7612(4) 0.2731(6) 0.6080(4) 0.048(2) Uani 1 1 d . . . . .
H132 H 0.797738 0.276025 0.643215 0.058 Uiso 1 1 calc R U . . .
C142 C 0.7303(3) 0.1951(5) 0.5917(3) 0.0390(18) Uani 1 1 d . . . . .
H142 H 0.746569 0.142870 0.613597 0.047 Uiso 1 1 calc R U . . .
C152 C 0.6752(3) 0.1938(5) 0.5428(3) 0.0350(16) Uani 1 1 d . . . . .
H152 H 0.653169 0.140201 0.532284 0.042 Uiso 1 1 calc R U . . .
C62 C 0.5312(3) 0.2288(5) 0.5822(3) 0.0338(16) Uani 1 1 d . . . . .
H62 H 0.554621 0.281495 0.592132 0.041 Uiso 1 1 calc R U . . .
C72 C 0.5084(4) 0.1849(5) 0.6341(4) 0.0414(19) Uani 1 1 d . . . . .
H72 H 0.515786 0.207684 0.678902 0.050 Uiso 1 1 calc R U . . .
C82 C 0.4749(4) 0.1079(6) 0.6207(4) 0.048(2) Uani 1 1 d . . . . .
H82 H 0.460056 0.076026 0.656168 0.057 Uiso 1 1 calc R U . . .
C92 C 0.4633(4) 0.0781(5) 0.5547(4) 0.0407(18) Uani 1 1 d . . . . .
H92 H 0.439181 0.026044 0.543911 0.049 Uiso 1 1 calc R U . . .
C102 C 0.4869(3) 0.1244(4) 0.5045(3) 0.0325(16) Uani 1 1 d . . . . .
H102 H 0.478918 0.103194 0.459219 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4221(3) 0.2752(5) 0.3781(3) 0.0335(16) Uani 1 1 d . . . . .
H12 H 0.418144 0.305118 0.418886 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3692(4) 0.2696(5) 0.3283(4) 0.0429(19) Uani 1 1 d . . . . .
H22 H 0.329008 0.295332 0.334630 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3744(4) 0.2265(5) 0.2690(4) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.338370 0.224394 0.233212 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4323(3) 0.1864(5) 0.2619(3) 0.0383(18) Uani 1 1 d . . . . .
H42 H 0.436185 0.153606 0.222376 0.046 Uiso 1 1 calc R U . . .
C52 C 0.4846(3) 0.1949(5) 0.3138(3) 0.0312(16) Uani 1 1 d . . . . .
H52 H 0.525069 0.168521 0.309163 0.037 Uiso 1 1 calc R U . . .
P2 P 0.41256(10) 0.53686(14) 0.30456(10) 0.0408(5) Uani 1 1 d . . . . .
F13 F 0.4540(5) 0.5010(6) 0.2547(4) 0.156(4) Uani 1 1 d . . . . .
F14 F 0.3765(5) 0.5760(7) 0.3591(5) 0.187(5) Uani 1 1 d . . . . .
F8 F 0.3813(4) 0.5952(5) 0.2455(4) 0.150(4) Uani 1 1 d . . . . .
F9 F 0.3561(4) 0.4728(6) 0.2858(5) 0.157(4) Uani 1 1 d . . . . .
F10 F 0.4464(3) 0.4716(4) 0.3599(3) 0.098(2) Uani 1 1 d . . . . .
F7 F 0.4658(4) 0.6051(5) 0.3253(4) 0.133(3) Uani 1 1 d . . . . .
P1 P 0.34980(9) 0.37524(13) 0.54658(9) 0.0356(4) Uani 1 1 d . . . . .
F1 F 0.4224(3) 0.3565(5) 0.5430(3) 0.091(2) Uani 1 1 d . . . . .
F3 F 0.2767(3) 0.3955(7) 0.5466(4) 0.164(4) Uani 1 1 d . . . . .
F6 F 0.3250(3) 0.3026(4) 0.4935(3) 0.0904(19) Uani 1 1 d . . . . .
F4 F 0.3495(4) 0.3155(5) 0.6086(3) 0.122(3) Uani 1 1 d . . . . .
F5 F 0.3721(3) 0.4509(5) 0.5974(4) 0.117(3) Uani 1 1 d . . . . .
F2 F 0.3506(4) 0.4346(5) 0.4832(4) 0.136(3) Uani 1 1 d . . . . .
P4 P -0.11578(9) 0.41224(13) 0.23176(9) 0.0359(4) Uani 1 1 d . . . . .
F22 F -0.1102(4) 0.3642(6) 0.1648(3) 0.127(3) Uani 1 1 d . . . . .
F24 F -0.1199(4) 0.4571(7) 0.2996(4) 0.161(4) Uani 1 1 d . . . . .
F26 F -0.1666(3) 0.4738(5) 0.1913(4) 0.112(2) Uani 1 1 d . . . . .
F23 F -0.1731(3) 0.3524(5) 0.2440(4) 0.126(3) Uani 1 1 d . . . . .
F25 F -0.0642(2) 0.3477(4) 0.2728(3) 0.0810(17) Uani 1 1 d . . . . .
F21 F -0.0571(3) 0.4696(5) 0.2193(4) 0.111(3) Uani 1 1 d . . . . .
P3 P 0.07960(11) 0.31953(14) -0.00701(10) 0.0447(5) Uani 1 1 d . . . . .
F17 F 0.0373(3) 0.2390(4) -0.0384(3) 0.0778(17) Uani 1 1 d . . . . .
F15 F 0.1215(2) 0.4016(3) 0.0230(2) 0.0625(14) Uani 1 1 d . . . . .
F20 F 0.0201(2) 0.3827(3) -0.0310(2) 0.0598(13) Uani 1 1 d . . . . .
F18 F 0.0558(3) 0.3052(3) 0.0637(2) 0.0809(18) Uani 1 1 d . . . . .
F19 F 0.1414(3) 0.2587(3) 0.0169(2) 0.0712(16) Uani 1 1 d . . . . .
F16 F 0.1050(2) 0.3321(3) -0.0777(2) 0.0541(12) Uani 1 1 d . . . . .
N1 N 0.3492(4) 0.4816(6) -0.0943(5) 0.089(3) Uani 1 1 d . . . . .
C1 C 0.3068(5) 0.4392(6) -0.0904(5) 0.060(2) Uani 1 1 d . . . . .
C2 C 0.2501(5) 0.3830(7) -0.0856(5) 0.073(3) Uani 1 1 d . . . . .
H2A H 0.227367 0.370011 -0.131375 0.109 Uiso 1 1 calc R U . . .
H2B H 0.220401 0.413034 -0.059821 0.109 Uiso 1 1 calc R U . . .
H2C H 0.265016 0.328625 -0.062610 0.109 Uiso 1 1 calc R U . . .
N3 N -0.1968(4) 0.7091(7) 0.2675(6) 0.086(3) Uani 1 1 d . . . . .
C5 C -0.2181(6) 0.6479(9) 0.2813(7) 0.085(4) Uani 1 1 d . . . . .
C6 C -0.2526(7) 0.5642(9) 0.2922(9) 0.132(6) Uani 1 1 d . . . . .
H6A H -0.252601 0.526214 0.252751 0.198 Uiso 1 1 calc R U . . .
H6B H -0.297655 0.576835 0.297977 0.198 Uiso 1 1 calc R U . . .
H6C H -0.230061 0.535126 0.332923 0.198 Uiso 1 1 calc R U . . .
N2 N 0.1151(5) -0.0411(6) -0.0329(5) 0.084(3) Uani 1 1 d . . . . .
C3 C 0.1029(8) 0.0038(8) 0.0058(6) 0.104(5) Uani 1 1 d . . . . .
C4 C 0.0887(12) 0.0653(10) 0.0585(7) 0.204(11) Uani 1 1 d . . . . .
H4A H 0.071293 0.119512 0.036929 0.307 Uiso 1 1 calc R U . . .
H4B H 0.128807 0.077658 0.089896 0.307 Uiso 1 1 calc R U . . .
H4C H 0.056425 0.039497 0.083501 0.307 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F11 Ru1 N21 86.62(18) . . ?
F11 Ru1 N51 87.18(18) . . ?
F11 Ru1 N41 85.60(18) . . ?
F11 Ru1 N31 86.94(17) . . ?
N11 Ru1 F11 176.2(2) . . ?
N11 Ru1 N21 95.9(2) . . ?
N11 Ru1 N51 95.8(2) . . ?
N11 Ru1 N41 92.0(2) . . ?
N11 Ru1 N31 90.2(2) . . ?
N21 Ru1 N51 88.0(2) . . ?
N21 Ru1 N41 171.9(2) . . ?
N21 Ru1 N31 89.8(2) . . ?
N41 Ru1 N51 89.5(2) . . ?
N41 Ru1 N31 92.0(2) . . ?
N31 Ru1 N51 173.8(2) . . ?
O11 N11 Ru1 174.0(5) . . ?
C11 N21 Ru1 123.0(4) . . ?
C11 N21 C51 118.9(6) . . ?
C51 N21 Ru1 118.0(4) . . ?
C161 N51 Ru1 121.4(4) . . ?
C201 N51 Ru1 120.4(5) . . ?
C201 N51 C161 118.2(6) . . ?
C111 N41 Ru1 121.5(5) . . ?
C151 N41 Ru1 120.3(4) . . ?
C151 N41 C111 118.0(6) . . ?
C61 N31 Ru1 122.0(4) . . ?
C101 N31 Ru1 120.4(4) . . ?
C101 N31 C61 117.6(6) . . ?
N21 C11 H11 119.4 . . ?
N21 C11 C21 121.3(7) . . ?
C21 C11 H11 119.4 . . ?
C11 C21 H21 120.0 . . ?
C31 C21 C11 120.1(7) . . ?
C31 C21 H21 120.0 . . ?
C21 C31 H31 120.5 . . ?
C21 C31 C41 118.9(7) . . ?
C41 C31 H31 120.5 . . ?
C31 C41 H41 120.1 . . ?
C31 C41 C51 119.7(7) . . ?
C51 C41 H41 120.1 . . ?
N21 C51 C41 121.1(7) . . ?
N21 C51 H51 119.5 . . ?
C41 C51 H51 119.5 . . ?
N51 C161 H161 119.0 . . ?
N51 C161 C171 122.0(6) . . ?
C171 C161 H161 119.0 . . ?
C161 C171 H171 120.3 . . ?
C161 C171 C181 119.3(7) . . ?
C181 C171 H171 120.3 . . ?
C171 C181 H181 120.6 . . ?
C191 C181 C171 118.7(7) . . ?
C191 C181 H181 120.6 . . ?
C181 C191 H191 120.5 . . ?
C201 C191 C181 119.1(7) . . ?
C201 C191 H191 120.5 . . ?
N51 C201 C191 122.6(7) . . ?
N51 C201 H201 118.7 . . ?
C191 C201 H201 118.7 . . ?
N41 C111 H111 119.1 . . ?
C121 C111 N41 121.8(7) . . ?
C121 C111 H111 119.1 . . ?
C111 C121 H121 120.4 . . ?
C111 C121 C131 119.2(7) . . ?
C131 C121 H121 120.4 . . ?
C121 C131 H131 120.2 . . ?
C121 C131 C141 119.6(7) . . ?
C141 C131 H131 120.2 . . ?
C131 C141 H141 121.1 . . ?
C151 C141 C131 117.9(7) . . ?
C151 C141 H141 121.1 . . ?
N41 C151 C141 123.6(7) . . ?
N41 C151 H151 118.2 . . ?
C141 C151 H151 118.2 . . ?
N31 C61 H61 118.9 . . ?
N31 C61 C71 122.3(6) . . ?
C71 C61 H61 118.9 . . ?
C61 C71 H71 120.5 . . ?
C81 C71 C61 119.1(6) . . ?
C81 C71 H71 120.5 . . ?
C71 C81 H81 120.6 . . ?
C91 C81 C71 118.8(7) . . ?
C91 C81 H81 120.6 . . ?
C81 C91 H91 120.2 . . ?
C101 C91 C81 119.6(6) . . ?
C101 C91 H91 120.2 . . ?
N31 C101 C91 122.7(6) . . ?
N31 C101 H101 118.6 . . ?
C91 C101 H101 118.6 . . ?
F12 Ru2 N52 87.75(18) . . ?
F12 Ru2 N42 86.78(18) . . ?
F12 Ru2 N32 85.86(18) . . ?
F12 Ru2 N22 87.00(18) . . ?
N12 Ru2 F12 178.0(2) . . ?
N12 Ru2 N52 93.4(2) . . ?
N12 Ru2 N42 91.6(2) . . ?
N12 Ru2 N32 92.9(2) . . ?
N12 Ru2 N22 94.6(2) . . ?
N52 Ru2 N42 90.1(2) . . ?
N32 Ru2 N52 173.6(2) . . ?
N32 Ru2 N42 89.2(2) . . ?
N32 Ru2 N22 91.5(2) . . ?
N22 Ru2 N52 88.6(2) . . ?
N22 Ru2 N42 173.7(2) . . ?
O12 N12 Ru2 176.6(6) . . ?
C162 N52 Ru2 121.1(5) . . ?
C202 N52 Ru2 119.8(5) . . ?
C202 N52 C162 119.0(6) . . ?
C112 N42 Ru2 121.7(5) . . ?
C152 N42 Ru2 119.1(5) . . ?
C152 N42 C112 119.1(6) . . ?
C62 N32 Ru2 121.2(5) . . ?
C62 N32 C102 118.3(6) . . ?
C102 N32 Ru2 120.2(4) . . ?
C12 N22 Ru2 122.2(4) . . ?
C12 N22 C52 119.1(6) . . ?
C52 N22 Ru2 118.5(4) . . ?
N52 C162 H162 119.4 . . ?
N52 C162 C172 121.2(7) . . ?
C172 C162 H162 119.4 . . ?
C162 C172 H172 120.3 . . ?
C162 C172 C182 119.3(7) . . ?
C182 C172 H172 120.3 . . ?
C172 C182 H182 120.2 . . ?
C192 C182 C172 119.5(7) . . ?
C192 C182 H182 120.2 . . ?
C182 C192 H192 120.9 . . ?
C182 C192 C202 118.2(7) . . ?
C202 C192 H192 120.9 . . ?
N52 C202 C192 122.7(7) . . ?
N52 C202 H202 118.7 . . ?
C192 C202 H202 118.7 . . ?
N42 C112 H112 119.4 . . ?
N42 C112 C122 121.3(7) . . ?
C122 C112 H112 119.4 . . ?
C112 C122 H122 120.3 . . ?
C132 C122 C112 119.4(8) . . ?
C132 C122 H122 120.3 . . ?
C122 C132 H132 120.4 . . ?
C122 C132 C142 119.2(7) . . ?
C142 C132 H132 120.4 . . ?
C132 C142 H142 120.5 . . ?
C132 C142 C152 118.9(7) . . ?
C152 C142 H142 120.5 . . ?
N42 C152 C142 122.0(7) . . ?
N42 C152 H152 119.0 . . ?
C142 C152 H152 119.0 . . ?
N32 C62 H62 119.1 . . ?
N32 C62 C72 121.8(7) . . ?
C72 C62 H62 119.1 . . ?
C62 C72 H72 120.1 . . ?
C82 C72 C62 119.8(7) . . ?
C82 C72 H72 120.1 . . ?
C72 C82 H82 120.8 . . ?
C72 C82 C92 118.5(7) . . ?
C92 C82 H82 120.8 . . ?
C82 C92 H92 120.2 . . ?
C82 C92 C102 119.6(7) . . ?
C102 C92 H92 120.2 . . ?
N32 C102 C92 121.9(7) . . ?
N32 C102 H102 119.1 . . ?
C92 C102 H102 119.1 . . ?
N22 C12 H12 119.1 . . ?
N22 C12 C22 121.9(6) . . ?
C22 C12 H12 119.1 . . ?
C12 C22 H22 120.2 . . ?
C12 C22 C32 119.6(7) . . ?
C32 C22 H22 120.2 . . ?
C22 C32 H32 120.3 . . ?
C22 C32 C42 119.4(7) . . ?
C42 C32 H32 120.3 . . ?
C32 C42 H42 120.8 . . ?
C32 C42 C52 118.5(7) . . ?
C52 C42 H42 120.8 . . ?
N22 C52 C42 121.5(6) . . ?
N22 C52 H52 119.3 . . ?
C42 C52 H52 119.3 . . ?
F13 P2 F14 174.7(6) . . ?
F13 P2 F8 85.7(5) . . ?
F13 P2 F9 95.6(6) . . ?
F13 P2 F10 89.5(5) . . ?
F13 P2 F7 88.1(5) . . ?
F14 P2 F8 96.9(6) . . ?
F14 P2 F10 88.0(5) . . ?
F8 P2 F10 174.8(5) . . ?
F9 P2 F14 89.2(6) . . ?
F9 P2 F8 88.4(4) . . ?
F9 P2 F10 90.1(4) . . ?
F9 P2 F7 176.1(6) . . ?
F7 P2 F14 87.3(5) . . ?
F7 P2 F8 90.5(4) . . ?
F7 P2 F10 91.3(4) . . ?
F1 P1 F3 177.3(4) . . ?
F1 P1 F6 93.2(4) . . ?
F1 P1 F5 88.7(4) . . ?
F1 P1 F2 86.4(4) . . ?
F3 P1 F6 85.7(4) . . ?
F3 P1 F5 92.3(4) . . ?
F3 P1 F2 91.1(5) . . ?
F4 P1 F1 93.0(4) . . ?
F4 P1 F3 89.5(5) . . ?
F4 P1 F6 94.3(4) . . ?
F4 P1 F5 87.7(4) . . ?
F4 P1 F2 179.1(5) . . ?
F5 P1 F6 177.1(4) . . ?
F2 P1 F6 85.1(4) . . ?
F2 P1 F5 92.9(4) . . ?
F22 P4 F26 88.7(4) . . ?
F22 P4 F23 91.0(5) . . ?
F22 P4 F25 90.7(4) . . ?
F22 P4 F21 88.0(4) . . ?
F24 P4 F22 177.9(5) . . ?
F24 P4 F26 93.3(4) . . ?
F24 P4 F23 88.7(5) . . ?
F24 P4 F25 87.3(4) . . ?
F24 P4 F21 92.3(5) . . ?
F26 P4 F23 88.1(4) . . ?
F26 P4 F25 179.1(4) . . ?
F26 P4 F21 93.4(4) . . ?
F23 P4 F25 91.2(3) . . ?
F23 P4 F21 178.2(5) . . ?
F21 P4 F25 87.3(3) . . ?
F17 P3 F15 178.7(3) . . ?
F17 P3 F19 91.8(3) . . ?
F17 P3 F16 89.1(3) . . ?
F15 P3 F19 89.1(3) . . ?
F20 P3 F17 90.0(3) . . ?
F20 P3 F15 89.1(3) . . ?
F20 P3 F19 177.9(3) . . ?
F20 P3 F16 90.5(3) . . ?
F18 P3 F17 90.7(3) . . ?
F18 P3 F15 90.3(3) . . ?
F18 P3 F20 90.9(3) . . ?
F18 P3 F19 90.1(3) . . ?
F18 P3 F16 178.5(3) . . ?
F16 P3 F15 89.9(3) . . ?
F16 P3 F19 88.5(3) . . ?
N1 C1 C2 179.5(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C5 C6 173.2(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C3 C4 178(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 F11 1.913(3) . ?
Ru1 N11 1.749(5) . ?
Ru1 N21 2.078(5) . ?
Ru1 N51 2.094(5) . ?
Ru1 N41 2.084(5) . ?
Ru1 N31 2.089(5) . ?
O11 N11 1.128(7) . ?
N21 C11 1.349(9) . ?
N21 C51 1.351(8) . ?
N51 C161 1.353(8) . ?
N51 C201 1.350(8) . ?
N41 C111 1.362(8) . ?
N41 C151 1.322(8) . ?
N31 C61 1.351(8) . ?
N31 C101 1.344(8) . ?
C11 H11 0.9500 . ?
C11 C21 1.372(10) . ?
C21 H21 0.9500 . ?
C21 C31 1.364(11) . ?
C31 H31 0.9500 . ?
C31 C41 1.372(11) . ?
C41 H41 0.9500 . ?
C41 C51 1.377(9) . ?
C51 H51 0.9500 . ?
C161 H161 0.9500 . ?
C161 C171 1.370(9) . ?
C171 H171 0.9500 . ?
C171 C181 1.387(10) . ?
C181 H181 0.9500 . ?
C181 C191 1.386(10) . ?
C191 H191 0.9500 . ?
C191 C201 1.364(10) . ?
C201 H201 0.9500 . ?
C111 H111 0.9500 . ?
C111 C121 1.361(10) . ?
C121 H121 0.9500 . ?
C121 C131 1.377(11) . ?
C131 H131 0.9500 . ?
C131 C141 1.378(10) . ?
C141 H141 0.9500 . ?
C141 C151 1.372(9) . ?
C151 H151 0.9500 . ?
C61 H61 0.9500 . ?
C61 C71 1.377(9) . ?
C71 H71 0.9500 . ?
C71 C81 1.376(9) . ?
C81 H81 0.9500 . ?
C81 C91 1.371(10) . ?
C91 H91 0.9500 . ?
C91 C101 1.364(9) . ?
C101 H101 0.9500 . ?
Ru2 F12 1.916(3) . ?
Ru2 N12 1.730(6) . ?
Ru2 N52 2.099(5) . ?
Ru2 N42 2.101(5) . ?
Ru2 N32 2.080(5) . ?
Ru2 N22 2.094(5) . ?
O12 N12 1.141(7) . ?
N52 C162 1.354(9) . ?
N52 C202 1.330(9) . ?
N42 C112 1.343(9) . ?
N42 C152 1.338(9) . ?
N32 C62 1.347(8) . ?
N32 C102 1.353(8) . ?
N22 C12 1.337(8) . ?
N22 C52 1.353(8) . ?
C162 H162 0.9500 . ?
C162 C172 1.372(10) . ?
C172 H172 0.9500 . ?
C172 C182 1.387(11) . ?
C182 H182 0.9500 . ?
C182 C192 1.371(11) . ?
C192 H192 0.9500 . ?
C192 C202 1.385(10) . ?
C202 H202 0.9500 . ?
C112 H112 0.9500 . ?
C112 C122 1.387(10) . ?
C122 H122 0.9500 . ?
C122 C132 1.372(11) . ?
C132 H132 0.9500 . ?
C132 C142 1.375(11) . ?
C142 H142 0.9500 . ?
C142 C152 1.382(9) . ?
C152 H152 0.9500 . ?
C62 H62 0.9500 . ?
C62 C72 1.380(10) . ?
C72 H72 0.9500 . ?
C72 C82 1.378(11) . ?
C82 H82 0.9500 . ?
C82 C92 1.379(11) . ?
C92 H92 0.9500 . ?
C92 C102 1.380(10) . ?
C102 H102 0.9500 . ?
C12 H12 0.9500 . ?
C12 C22 1.363(9) . ?
C22 H22 0.9500 . ?
C22 C32 1.376(10) . ?
C32 H32 0.9500 . ?
C32 C42 1.379(10) . ?
C42 H42 0.9500 . ?
C42 C52 1.385(9) . ?
C52 H52 0.9500 . ?
P2 F13 1.517(7) . ?
P2 F14 1.537(7) . ?
P2 F8 1.540(6) . ?
P2 F9 1.531(6) . ?
P2 F10 1.573(6) . ?
P2 F7 1.534(6) . ?
P1 F1 1.549(5) . ?
P1 F3 1.550(6) . ?
P1 F6 1.569(5) . ?
P1 F4 1.542(5) . ?
P1 F5 1.563(6) . ?
P1 F2 1.561(6) . ?
P4 F22 1.546(6) . ?
P4 F24 1.533(6) . ?
P4 F26 1.547(6) . ?
P4 F23 1.554(6) . ?
P4 F25 1.590(5) . ?
P4 F21 1.556(6) . ?
P3 F17 1.588(5) . ?
P3 F15 1.594(5) . ?
P3 F20 1.586(5) . ?
P3 F18 1.582(5) . ?
P3 F19 1.599(5) . ?
P3 F16 1.594(5) . ?
N1 C1 1.108(12) . ?
C1 C2 1.475(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C5 1.093(14) . ?
C5 C6 1.505(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N2 C3 1.096(13) . ?
C3 C4 1.477(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N21 C11 C21 -177.8(5) . . . . ?
Ru1 N21 C51 C41 177.2(5) . . . . ?
Ru1 N51 C161 C171 179.0(5) . . . . ?
Ru1 N51 C201 C191 -178.8(5) . . . . ?
Ru1 N41 C111 C121 -174.0(5) . . . . ?
Ru1 N41 C151 C141 174.9(5) . . . . ?
Ru1 N31 C61 C71 175.6(5) . . . . ?
Ru1 N31 C101 C91 -176.5(5) . . . . ?
N21 C11 C21 C31 0.2(11) . . . . ?
N51 C161 C171 C181 -0.1(10) . . . . ?
N41 C111 C121 C131 -0.2(11) . . . . ?
N31 C61 C71 C81 1.0(10) . . . . ?
C11 N21 C51 C41 -1.1(10) . . . . ?
C11 C21 C31 C41 -0.2(12) . . . . ?
C21 C31 C41 C51 -0.4(11) . . . . ?
C31 C41 C51 N21 1.1(11) . . . . ?
C51 N21 C11 C21 0.4(10) . . . . ?
C161 N51 C201 C191 2.8(10) . . . . ?
C161 C171 C181 C191 2.7(10) . . . . ?
C171 C181 C191 C201 -2.6(11) . . . . ?
C181 C191 C201 N51 -0.2(11) . . . . ?
C201 N51 C161 C171 -2.7(9) . . . . ?
C111 N41 C151 C141 0.9(10) . . . . ?
C111 C121 C131 C141 -0.3(12) . . . . ?
C121 C131 C141 C151 0.9(11) . . . . ?
C131 C141 C151 N41 -1.3(11) . . . . ?
C151 N41 C111 C121 -0.1(10) . . . . ?
C61 N31 C101 C91 0.8(10) . . . . ?
C61 C71 C81 C91 0.6(11) . . . . ?
C71 C81 C91 C101 -1.5(11) . . . . ?
C81 C91 C101 N31 0.8(11) . . . . ?
C101 N31 C61 C71 -1.7(10) . . . . ?
Ru2 N52 C162 C172 -177.1(5) . . . . ?
Ru2 N52 C202 C192 177.9(6) . . . . ?
Ru2 N42 C112 C122 174.2(5) . . . . ?
Ru2 N42 C152 C142 -175.0(5) . . . . ?
Ru2 N32 C62 C72 -173.8(5) . . . . ?
Ru2 N32 C102 C92 173.7(5) . . . . ?
Ru2 N22 C12 C22 173.4(6) . . . . ?
Ru2 N22 C52 C42 -174.2(5) . . . . ?
N52 C162 C172 C182 -0.1(11) . . . . ?
N42 C112 C122 C132 -0.3(12) . . . . ?
N32 C62 C72 C82 0.7(10) . . . . ?
N22 C12 C22 C32 0.0(12) . . . . ?
C162 N52 C202 C192 1.7(10) . . . . ?
C162 C172 C182 C192 0.4(12) . . . . ?
C172 C182 C192 C202 0.3(12) . . . . ?
C182 C192 C202 N52 -1.3(12) . . . . ?
C202 N52 C162 C172 -0.9(10) . . . . ?
C112 N42 C152 C142 1.0(10) . . . . ?
C112 C122 C132 C142 2.9(12) . . . . ?
C122 C132 C142 C152 -3.5(11) . . . . ?
C132 C142 C152 N42 1.6(11) . . . . ?
C152 N42 C112 C122 -1.6(10) . . . . ?
C62 N32 C102 C92 -0.9(9) . . . . ?
C62 C72 C82 C92 -2.0(11) . . . . ?
C72 C82 C92 C102 1.8(11) . . . . ?
C82 C92 C102 N32 -0.4(11) . . . . ?
C102 N32 C62 C72 0.8(9) . . . . ?
C12 N22 C52 C42 1.5(10) . . . . ?
C12 C22 C32 C42 2.8(12) . . . . ?
C22 C32 C42 C52 -3.4(12) . . . . ?
C32 C42 C52 N22 1.3(11) . . . . ?
C52 N22 C12 C22 -2.2(10) . . . . ?
